[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C23H19N5O3 — CID 9110806

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nc4ccccc4c(=O)n3CC#N)cc2)n1
InChIInChI=1S/C23H19N5O3/c1-15-13-16(2)28(26-15)18-9-7-17(8-10-18)23(30)31-14-21-25-20-6-4-3-5-19(20)22(29)27(21)12-11-24/h3-10,13H,12,14H2,1-2H3
InChIKeyTXKSWYNXGPGOQX-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.08
Rot. Bonds5

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 9110806) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID9110806
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nc4ccccc4c(=O)n3CC#N)cc2)n1
InChIInChI=1S/C23H19N5O3/c1-15-13-16(2)28(26-15)18-9-7-17(8-10-18)23(30)31-14-21-25-20-6-4-3-5-19(20)22(29)27(21)12-11-24/h3-10,13H,12,14H2,1-2H3
InChIKeyTXKSWYNXGPGOQX-UHFFFAOYSA-N
XLogP3.08
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2126247
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
Methyl 4-(3-{3,5-dimethyl-1-[6-(morpholin-4-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16027056
Ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 5307961
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4784361
benzyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 799986
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2125747
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2487889
[2-(Ethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2080785
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4785382
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4787734
(2-Anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2125745

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 9110806) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCc3nc4ccccc4c(=O)n3CC#N)cc2)n1.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is TXKSWYNXGPGOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-15-13-16(2)28(26-15)18-9-7-17(8-10-18)23(30)31-14-21-25-20-6-4-3-5-19(20)22(29)27(21)12-11-24/h3-10,13H,12,14H2,1-2H3.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 413.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 9110806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).